1-ethyl-6,7,8-trifluoro-3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1,4-dihydroquinolin-4-one

• ChemBase ID: 560760
• Molecular Formular: C18H15F3N4O2
• Molecular Mass: 376.3325096
• Monoisotopic Mass: 376.1147104
• SMILES: c1(c(=O)c2c(n(c1)CC)c(c(c(c2)F)F)F)C(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: CCn1cc(C(=O)N2CCc3c(C2)nc[nH]3)c(=O)c2c1c(F)c(F)c(c2)F
• InChI: InChI=1S/C18H15F3N4O2/c1-2-24-6-10(17(26)9-5-11(19)14(20)15(21)16(9)24)18(27)25-4-3-12-13(7-25)23-8-22-12/h5-6,8H,2-4,7H2,1H3,(H,22,23)
• InChIKey: WRTRKIYYOSDCRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-6,7,8-trifluoro-3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 1-ethyl-6,7,8-trifluoro-3-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}quinolin-4-one
• Synonyms: 1-ethyl-6,7,8-trifluoro-3-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylcarbonyl)quinolin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.444683
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.68591386
• LogD (pH = 7.4): 1.2004293
• Log P: 1.2170919
• Molar Refractivity: 92.6839 cm^3
• Polarizability: 33.26311 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.02
• LOG S: -2.81
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 2